Theory and computational simulations applied to materials science

Research Focus: Unlocking Atomic-Scale Insights to Decode, Understand, and Design Materials for Energy and Functional Applications

The TCS@MatSci group applies and develops advanced atomistic simulation approaches to establish quantitative correlations between atomic structure, chemical bonding, and macroscopic properties of complex materials. Our approach combines first-principles molecular dynamics (FPMD), including Car–Parrinello and Born–Oppenheimer schemes, with machine-learning interatomic potentials-accelerated molecular dynamics (MLIP). Particular emphasis is placed on chemical bonding fingerprints analysis as well as on the development of structural descriptors capturing order/disorder in complex and hybrid materials such as glass-ceramics and liquid/solid interfaces. These methodologies enable a detailed understanding of structure-property correlations in a wide range of materials, including glasses, liquids, and functional hybrid materials.

>> First-principles molecular dynamics (CPMD/BOMD) and Machine-learning interatomic potentials (MLIP) for glasses, glass-ceramics and hybrid interfaces;

>> Chemical bonding fingerprints of complex materials

>> Structural descriptors of order/disorder degree

>> Structure–property relationships in complex materials

News

3 March 2026, Francesco Gambarelli, a recent graduate in Digital Automation Engineering from DISMI-UniMORE (IT), has joined IPCMS to start an Erasmus+ Traineeship. His project will focus on “Developing Machine Learning tools for data interoperability in computational materials modeling for energy applications”.

1 October 2025, Antonio Familiari joined IPCMS to begin his PhD project in a French-Italian cotutelle with UniMORE (Italy). His project focuses on “Advanced first-principles and machine learning modeling of polyanionic glasses and glass-ceramics for energy storage applications“.

26 September 2025, Icare Morrot-Woisard successfully defended his doctoral research project entitled “First-principles modeling of carbon-based materials for electronic-magnetic applications” within the LabCom MOLIERE and in collaboration with Dassault Aviation and the Agence Innovation Défense. Our best congratulations to Icare for obtaining brilliantly his Ph.D. and showing how computer modeling can find practical applications in electronics and aeronautics.

Team Members :

PhD student, Inorganic Materials Chemistry (DCMI)antonio.familiari@ipcms.unistra.fr
Tél: /Bureau: 2014
Postdoctoral fellow, Inorganic Materials Chemistry (DCMI)achille.lambrecht@ipcms.unistra.fr
Tél: /Bureau: 110 (bât.33)
Postdoctoral fellow, Inorganic Materials Chemistry (DCMI)icare.morrotwoisard@ipcms.unistra.fr
Tél: /Bureau: 2011
Researcher, Inorganic Materials Chemistry (DCMI)Guido.Ori@ipcms.unistra.fr
Tél: /Bureau: 2004
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Postdoctoral fellow, Inorganic Materials Chemistry (DCMI)stevedave.wansi@ipcms.unistra.fr
Tél: /Bureau: 2014

Recent publications :

[1]
F. Shuaib, G. Ori, P. Thomas, O. Masson, A. Bouzid, Multikernel similarity-based clustering of amorphous systems and machine-learned interatomic potentials by active learning, Journal of the American Ceramic Society 108 (2025) e20128. https://doi.org/10.1111/jace.20128.
[1]
F. Shuaib, A. Bouzid, R. Piotrowski, G. Delaizir, P.-M. Geffroy, D. Hamani, R. Raghvender, S.D.W. Wendji, C. Massobrio, M. Boero, G. Ori, P. Thomas, O. Masson, Atomic scale structure and dynamical properties of (TeO2)1-x-(Na2O)x glasses through first-principles modeling and XRD measurements., Physical Chemistry Chemical Physics 27 (2025) 17884–17899. https://doi.org/10.1039/d5cp01916h.
[1]
S.D. Wansi Wendji, R. Piotrowski, C. Massobrio, M. Boero, C. Tugène, F. Shuaib, D. Hamani, P. -m. Geffroy, P. Thomas, A. Bouzid, O. Masson, G. Delaizir, G. Ori, Enhanced structural description of sodium vanadium phosphate glasses: A combined experimental and molecular dynamics study, Journal of Non-Crystalline Solids 655 (2025) 123420. https://doi.org/10.1016/j.jnoncrysol.2025.123420.
[1]
S. Wendji, R. Piotrowski, A. Familiari, C. Massobrio, M. Boero, C. Tugene, F. Shuaib, D. Hamani, P. Geffroy, P. Thomas, A. Pedone, A. Bouzid, O. Masson, G. Delaizir, G. Ori, Structure, bonding and ionic mobility in Na-V-P-O glasses for energy storage applications, Chemical Communications 61 (2025) 10993–10996. https://doi.org/10.1039/d5cc00443h.

[1]
M. Barbalinardo, G. Ori, L. Lungaro, G. Caio, A. Migliori, D. Gentili, Direct Cationization of Citrate-Coated Gold and Silver Nanoparticles, Journal of Physical Chemistry C 128 (2024) 16220–16226. https://doi.org/10.1021/acs.jpcc.4c04931.
[1]
I. Bel-Hadj, M. Guerboub, A. Lambrecht, G. Ori, C. Massobrio, E. Martin, Thermal conductivity of crystalline Ge2Sb2Te5: lattice contribution and size effects in the cubic phase quantified by approach-to-equilibrium molecular dynamics, Journal of Physics D-Applied Physics 57 (2024) 235303. https://doi.org/10.1088/1361-6463/ad316b.
[1]
A. Lambrecht, G. Ori, C. Massobrio, M. Boero, E. Martin, ADynMat Consortium, Assessing the thermal conductivity of amorphous SiN by approach-to-equilibrium molecular dynamics, Journal of Chemical Physics 160 (2024) 094505. https://doi.org/10.1063/5.0193566.
[1]
C. Massobrio, I.A. Essomba, M. Boero, C. Diarra, M. Guerboub, K. Ishisone, A. Lambrecht, E. Martin, I. Morrot-Woisard, G. Ori, C. Tugene, S.D. Wansi Wendji, On the Actual Difference between the Nosé and the Nosé-Hoover Thermostats: A Critical Review of Canonical Temperature Control by Molecular Dynamics, Physica Status Solidi B-Basic Solid State Physics 261 (2024) 2300209. https://doi.org/10.1002/pssb.202300209.
[1]
I. Morrot-Woisard, E.K. Nguyen, N. Vukadinovic, M. Boero, Structural, electronic and dielectric properties of carbon nanotubes interacting with Co nanoclusters, Carbon Trends 17 (2024) 100410. https://doi.org/10.1016/j.cartre.2024.100410.
[1]
S.D. Wansi Wendji, C. Massobrio, M. Boero, C. Tugène, E. Levchenko, F. Shuaib, R. Piotrowski, D. Hamani, G. Delaizir, P.-M. Geffroy, P. Thomas, O. Masson, A. Bouzid, G. Ori, Quantitative assessment of the structure and bonding properties of 50VxOy-50P2O5 glass by classical and Born–Oppenheimer molecular dynamics, Journal of Non-Crystalline Solids 634 (2024) 122967. https://doi.org/https://doi.org/10.1016/j.jnoncrysol.2024.122967.

[1]
C.O. Diarra, M. Boero, E. Steveler, T. Heiser, E. Martin, Exciton diffusion in poly(3-hexylthiophene) by first-principles molecular dynamics., Physical Chemistry Chemical Physics 25 (2023) 15539–15546. https://doi.org/10.1039/d3cp00533j.
[1]
M. Guerboub, S.D. Wansi Wendji, C. Massobrio, A. Bouzid, M. Boero, G. Ori, E. Martin, Impact of the local atomic structure on the thermal conductivity of amorphous Ge2Sb2Te5., Journal of Chemical Physics 158 (2023) 084504. https://doi.org/10.1063/5.0139590.
[1]
P. Lawes, M. Boero, R. Barhoumi, S. Klyatskaya, M. Ruben, J.-P. Bucher, Hierarchical Self-Assembly and Conformation of Tb Double-Decker Molecular Magnets: Experiment and Molecular Dynamics, Nanomaterials 13 (2023) 2232. https://doi.org/10.3390/nano13152232.
[1]
T.-L. Pham, W.I. Choi, A. Shafique, H.J. Kim, M. Shim, K. Min, W.-J. Son, I. Jang, D.S. Kim, M. Boero, C. Massobrio, G. Ori, H.S. Lee, Y.-H. Shin, Structural-Stability Study of Antiperovskite Na3OCl for Na-Rich Solid Electrolyte, Physical Review Applied 19 (2023) 034004. https://doi.org/10.1103/PhysRevApplied.19.034004.
[1]
T.-L. Pham, M. Guerboub, A. Bouzid, M. Boero, C. Massobrio, Y.-H. Shin, G. Ori, Unveiling the structure and ion dynamics of amorphous Na3-xOHxCl antiperovskite electrolytes by first-principles molecular dynamics, Journal of Materials Chemistry A 11 (2023) 22922–22940. https://doi.org/10.1039/d3ta01373a.
[1]
A. Sato, M. Shoji, N. Watanabe, M. Boero, Y. Shigeta, M. Umemura, Origin of Homochirality in Amino Acids Induced by Lyman-alpha Irradiation in the Early Stage of the Milky Way., Astrobiology 23 (2023) 1019–1026. https://doi.org/10.1089/ast.2022.0140.
[1]
M. Shoji, Y. Kitazawa, A. Sato, N. Watanabe, M. Boero, Y. Shigeta, M. Umemura, Enantiomeric Excesses of Aminonitrile Precursors Determine the Homochirality of Amino Acids., Journal of Physical Chemistry Letters 14 (2023) 3243–3248. https://doi.org/10.1021/acs.jpclett.2c03862.
[1]
N. Watanabe, Y. Hori, M. Shoji, M. Boero, Y. Shigeta, Organocatalytic-racemization reaction elucidation of aspartic acid by density functional theory., Chirality (2023) 1–7. https://doi.org/10.1002/chir.23573.
[1]
N. Watanabe, M. Shoji, K. Miyagawa, Y. Hori, M. Boero, M. Umemura, Y. Shigeta, Enantioselective amino acid interactions in solution, Physical Chemistry Chemical Physics 25 (2023) 15023–15029. https://doi.org/10.1039/d3cp00278k.

[1]
M. Boero, K.M. Bui, K. Shiraishi, K. Ishisone, Y. Kangawa, A. Oshiyama, An atomistic insight into reactions and free-energy profiles of NH3 and Ga on GaN surfaces during the epitaxial growth, Applied Surface Science 599 (2022) 153935. https://doi.org/10.1016/j.apsusc.2022.153935.
[1]
M. Boero, F. Imoto, A. Oshiyama, Atomistic insight into the initial stage of graphene formation on SiC(0001) surfaces, Physical Review Materials 6 (2022) 093403. https://doi.org/10.1103/PhysRevMaterials.6.093403.
[1]
C. Burel, O. Ibrahim, E. Marino, H. Bharti, C.B. Murray, B. Donnio, Z. Fakhraai, R. Dreyfus, Tunable Plasmonic Microcapsules with Embedded Noble Metal Nanoparticles for Optical Microsensing, ACS Applied Nano Materials 5 (2022) 2828–2838. https://doi.org/10.1021/acsanm.1c04542.
[1]
D. Gentili, G. Ori, Reversible assembly of nanoparticles: theory, strategies and computational simulations., Nanoscale 14 (2022) 14385–14432. https://doi.org/10.1039/d2nr02640f.
[1]
K. Ishisone, G. Ori, M. Boero, Structural, dynamical, and electronic properties of the ionic liquid 1-ethyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide., Physical Chemistry Chemical Physics : PCCP 24 (2022) 9597–9607. https://doi.org/10.1039/d2cp00741j.
[1]
A. Lambrecht, C. Massobrio, M. Boero, G. Ori, E. Martin, Atomic structure of amorphous SiN: Combining Car-Parrinello and Born-Oppenheimer first-principles molecular dynamics, Computational Materials Science 211 (2022) 111555. https://doi.org/10.1016/j.commatsci.2022.111555.
[1]
E. Martin, G. Ori, T.-Q. Duong, M. Boero, C. Massobrio, Thermal conductivity of amorphous SiO2 by first-principles molecular dynamics, Journal of Non-Crystalline Solids 581 (2022) 121434. https://doi.org/10.1016/j.jnoncrysol.2022.121434.
[1]
E. Martin, I.B. Amiehe Essomba, K. Ishisone, M. Boero, G. Ori, C. Massobrio, Impact of Dispersion Force Schemes on Liquid Systems: Comparing Efficiency and Drawbacks for Well-Targeted Test Cases, Molecules 27 (2022). https://doi.org/10.3390/molecules27249034.
[1]
C. Massobrio, The Structure of Amorphous Materials using Molecular Dynamics, IOP Publishing, 2022. https://dx.doi.org/10.1088/978-0-7503-2436-6.
[1]
F. Omeis, Z. Boubegtiten-Fezoua, A.F.S. Seica, R. Bernard, M.H. Iqbal, N. Javahiraly, R.M.A. Vergauwe, H. Majjad, F. Boulmedais, D. Moss, P. Hellwig, Plasmonic Resonant Nanoantennas Induce Changes in the Shape and the Intensity of Infrared Spectra of Phospholipids, Molecules 27 (2022) 62. https://doi.org/10.3390/molecules27010062.
[1]
F. Payet, C. Bouillet, F. Leroux, C. Leuvrey, P. Rabu, F. Schosseler, C. Taviot-Guého, G. Rogez, Fast and efficient shear-force assisted production of covalently functionalized oxide nanosheets, Journal of Colloid and Interface Science 607 (2022) 621–632. https://doi.org/10.1016/j.jcis.2021.08.213.
[1]
J.-D. Peltier, B. Heinrich, B. Donnio, O.A. Ibraikulov, T. Heiser, N. Leclerc, J. Rault-Berthelot, C. Poriel, Dispiroacridine-indacenobisthiophene positional isomers: impact of the bridge on the physicochemical properties, Materials Chemistry Frontiers 6 (2022) 225–236. https://doi.org/10.1039/d1qm01393a.
[1]
F. Roulland, G. Roseau, A.P. Corredor, L. Wendling, G. Krieger, C. Lefèvre, M. Trassin, G. Pourroy, N. Viart, Promoting the magnetic exchanges in PLD deposited strained films of FeV2O4 thin films, Materials Chemistry and Physics 276 (2022) 125360. https://doi.org/10.1016/j.matchemphys.2021.125360.
[1]
M. Shoji, N. Watanabe, Y. Hori, K. Furuya, M. Umemura, M. Boero, Y. Shigeta, Comprehensive Search of Stable Isomers of Alanine and Alanine Precursors in Prebiotic Syntheses, Astrobiology 22 (2022) 1129–1142. https://doi.org/10.1089/ast.2022.0011.
[1]
M. Shoji, T. Murakawa, S. Nakanishi, M. Boero, Y. Shigeta, H. Hayashi, T. Okajima, Molecular mechanism of a large conformational change of the quinone cofactor in the semiquinone intermediate of bacterial copper amine oxidase, Chemical Science 13 (2022) 10923–10938. https://doi.org/10.1039/d2sc01356h.
[1]
Q. Wang, S. Santos, C.A. Urbina-Blanco, W. Zhou, Y. Yang, M. Marinova, S. Heyte, T.-R. Joelle, O. Ersen, W. Baaziz, O. Safonova V., M. Saeys, V.V. Ordomsky, Ru(III) single site solid micellar catalyst for selective aqueous phase hydrogenation of carbonyl groups in biomass-derived compounds, Applied Catalysis B-Environmental 300 (2022) 120730. https://doi.org/10.1016/j.apcatb.2021.120730.

[1]
A. Bouzid, T.-L. Pham, Z. Chaker, M. Boero, C. Massobrio, Y.-H. Shin, G. Ori, Quantitative assessment of the structure of Ge20Te73I7 chalcohalide glass by first-principles molecular dynamics, Physical Review B 103 (2021) 094204. https://doi.org/10.1103/PhysRevB.103.094204.
[1]
T.-Q. Duong, A. Bouzid, C. Massobrio, G. Ori, M. Boero, E. Martin, First-principles thermal transport in amorphous Ge2Sb2Te5 at the nanoscale, RSC Advances 11 (2021) 10747–10752. https://doi.org/10.1039/d0ra10408f.
[1]
S. Le Roux, G. Ori, S. Bellemin-Laponnaz, M. Boero, Tridentate complexes of group 4 bearing bis-aryloxide N-heterocyclic carbene ligand: Structure, spin density and charge states, Chemical Physics Letters 781 (2021) 138888. https://doi.org/10.1016/j.cplett.2021.138888.
[1]
K. Mishima, M. Shoji, Y. Umena, M. Boero, Y. Shigeta, Estimation of the relative contributions to the electronic energy transfer rates based on Förster theory: The case of C-phycocyanin chromophores, Biophysics and Physicobiology 18 (2021) 196–214. https://doi.org/10.2142/biophysico.bppb-v18.021.
[1]
F. Pietrucci, M. Boero, W. Andreoni, How natural materials remove heavy metals from water: mechanistic insights from molecular dynamics simulations, Chemical Science 12 (2021) 2979–2985. https://doi.org/10.1039/d0sc06204a.